CID 13145644

86912-84-7

Structural Information

Molecular Formula
C10H9ClO2
SMILES
C#CC(COC1=CC(=CC=C1)Cl)O
InChI
InChI=1S/C10H9ClO2/c1-2-9(12)7-13-10-5-3-4-8(11)6-10/h1,3-6,9,12H,7H2
InChIKey
CEZMXOXWZYDVOU-UHFFFAOYSA-N
Compound name
1-(3-chlorophenoxy)but-3-yn-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

196.02911 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.03639 139.6
[M+Na]+ 219.01833 150.5
[M-H]- 195.02183 140.7
[M+NH4]+ 214.06293 157.2
[M+K]+ 234.99227 145.0
[M+H-H2O]+ 179.02637 129.3
[M+HCOO]- 241.02731 152.3
[M+CH3COO]- 255.04296 188.2
[M+Na-2H]- 217.00378 143.7
[M]+ 196.02856 136.4
[M]- 196.02966 136.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe